REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1go4_1_A DATA FIRST_RESID 8 DATA SEQUENCE EQGITLRGSA EIVAEFFSFG INSILYQRGI YPSETFTRVQ KYGLTLLVTT DATA SEQUENCE DLELIKYLNN VVEQLKDWLY KCSVQKLVVV ISNIESGEVL ERWQFDIECD DATA SEQUENCE KTAKDDSAPR EKSQKAIQDE IRSVIAQITA TVTFLPLLEV SCSFDLLIYT DATA SEQUENCE DKDLVVPEKW EESGPQFITN SEEVRLRSFT TTIHKVNSMV AYKIPV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.609 176.600 0.016 0.000 1.382 8 E CA 0.000 56.409 56.400 0.014 0.000 0.976 8 E CB 0.000 29.707 29.700 0.012 0.000 0.812 9 Q N 1.798 121.610 119.800 0.020 0.000 3.966 9 Q HA 0.246 4.586 4.340 -0.000 0.000 0.198 9 Q C 0.349 176.365 176.000 0.026 0.000 0.872 9 Q CA -0.125 55.691 55.803 0.021 0.000 0.767 9 Q CB 1.618 30.369 28.738 0.022 0.000 1.516 9 Q HN 0.827 nan 8.270 nan 0.000 0.434 10 G N 1.435 110.250 108.800 0.024 0.000 2.394 10 G HA2 -0.251 3.709 3.960 -0.000 0.000 1.008 10 G HA3 -0.251 3.709 3.960 -0.000 0.000 1.008 10 G C 0.037 174.962 174.900 0.041 0.000 1.409 10 G CA -0.025 45.093 45.100 0.031 0.000 0.858 10 G HN 0.500 nan 8.290 nan 0.000 0.494 11 I N 0.884 121.481 120.570 0.045 0.000 2.389 11 I HA 0.407 4.577 4.170 -0.000 0.000 0.288 11 I C 0.854 177.009 176.117 0.062 0.000 0.999 11 I CA -0.454 60.883 61.300 0.061 0.000 1.129 11 I CB 2.061 40.101 38.000 0.067 0.000 1.288 11 I HN 0.808 nan 8.210 nan 0.000 0.444 12 T N 2.083 116.685 114.554 0.080 0.000 2.884 12 T HA 0.335 4.685 4.350 -0.000 0.000 0.277 12 T C 0.742 175.513 174.700 0.118 0.000 0.976 12 T CA -0.701 61.452 62.100 0.088 0.000 0.956 12 T CB 1.493 70.419 68.868 0.096 0.000 1.113 12 T HN 0.434 nan 8.240 nan 0.000 0.554 13 L N 0.398 121.704 121.223 0.139 0.000 2.072 13 L HA 0.181 4.521 4.340 -0.000 0.000 0.205 13 L C 2.856 179.923 176.870 0.329 0.000 1.079 13 L CA 1.403 56.344 54.840 0.168 0.000 0.752 13 L CB -0.726 41.380 42.059 0.078 0.000 0.906 13 L HN 0.645 nan 8.230 nan 0.000 0.436 14 R N -0.513 120.201 120.500 0.356 0.000 2.096 14 R HA -0.055 4.285 4.340 -0.000 0.000 0.235 14 R C 2.202 178.616 176.300 0.190 0.000 1.127 14 R CA 1.101 57.366 56.100 0.276 0.000 0.968 14 R CB -0.965 29.397 30.300 0.103 0.000 0.861 14 R HN 0.563 nan 8.270 nan 0.000 0.440 15 G N 0.163 109.060 108.800 0.161 0.000 2.402 15 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.216 15 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.216 15 G C 1.435 176.437 174.900 0.170 0.000 1.162 15 G CA 0.827 46.007 45.100 0.134 0.000 0.777 15 G HN 0.323 nan 8.290 nan 0.000 0.539 16 S N 0.795 116.628 115.700 0.221 0.000 2.368 16 S HA 0.017 4.487 4.470 -0.000 0.000 0.225 16 S C 2.733 177.510 174.600 0.295 0.000 1.030 16 S CA 1.675 60.054 58.200 0.300 0.000 0.999 16 S CB -0.481 62.956 63.200 0.395 0.000 0.844 16 S HN 0.538 nan 8.310 nan 0.000 0.459 17 A N 0.722 123.715 122.820 0.289 0.000 1.933 17 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 17 A C 2.021 179.688 177.584 0.138 0.000 1.175 17 A CA 1.858 53.987 52.037 0.154 0.000 0.628 17 A CB -0.795 18.347 19.000 0.236 0.000 0.814 17 A HN 0.754 nan 8.150 nan 0.000 0.444 18 E N 0.212 120.499 120.200 0.145 0.000 2.072 18 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 18 E C 1.945 178.633 176.600 0.148 0.000 0.985 18 E CA 1.404 57.876 56.400 0.120 0.000 0.801 18 E CB -0.323 29.433 29.700 0.094 0.000 0.750 18 E HN 0.787 nan 8.360 nan 0.000 0.452 19 I N -1.970 118.698 120.570 0.163 0.000 2.202 19 I HA -0.149 4.021 4.170 -0.000 0.000 0.242 19 I C 2.106 178.362 176.117 0.232 0.000 1.091 19 I CA 0.815 62.221 61.300 0.176 0.000 1.368 19 I CB -0.425 37.667 38.000 0.153 0.000 1.058 19 I HN -0.068 nan 8.210 nan 0.000 0.410 20 V N 2.046 122.119 119.914 0.265 0.000 2.358 20 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 20 V C 3.177 179.544 176.094 0.455 0.000 1.047 20 V CA 1.991 64.517 62.300 0.377 0.000 1.035 20 V CB -1.123 30.873 31.823 0.290 0.000 0.658 20 V HN 0.615 nan 8.190 nan 0.000 0.452 21 A N -0.437 122.581 122.820 0.329 0.000 1.883 21 A HA -0.316 4.004 4.320 -0.000 0.000 0.217 21 A C 2.290 180.044 177.584 0.284 0.000 1.186 21 A CA 2.241 54.457 52.037 0.298 0.000 0.624 21 A CB -0.583 18.511 19.000 0.155 0.000 0.822 21 A HN 0.625 nan 8.150 nan 0.000 0.444 22 E N -1.230 119.127 120.200 0.263 0.000 2.051 22 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 22 E C 1.803 178.635 176.600 0.386 0.000 0.991 22 E CA 1.468 58.051 56.400 0.304 0.000 0.799 22 E CB -0.293 29.583 29.700 0.293 0.000 0.748 22 E HN 0.637 nan 8.360 nan 0.000 0.449 23 F N 0.369 120.424 119.950 0.175 0.000 2.120 23 F HA -0.226 4.301 4.527 -0.000 0.000 0.300 23 F C 1.707 177.451 175.800 -0.095 0.000 1.095 23 F CA 1.578 59.581 58.000 0.004 0.000 1.249 23 F CB -0.519 38.321 39.000 -0.266 0.000 0.995 23 F HN 0.014 nan 8.300 nan 0.000 0.480 24 F N -0.136 119.741 119.950 -0.121 0.000 2.146 24 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 24 F C 2.983 178.603 175.800 -0.299 0.000 1.096 24 F CA 1.544 59.322 58.000 -0.370 0.000 1.275 24 F CB -1.031 37.891 39.000 -0.130 0.000 1.008 24 F HN 0.080 nan 8.300 nan 0.000 0.480 25 S N -0.018 115.685 115.700 0.006 0.000 2.353 25 S HA -0.232 4.238 4.470 -0.000 0.000 0.222 25 S C 2.002 176.448 174.600 -0.257 0.000 1.035 25 S CA 1.728 59.846 58.200 -0.138 0.000 1.025 25 S CB -0.570 62.516 63.200 -0.189 0.000 0.902 25 S HN 0.263 nan 8.310 nan 0.000 0.440 26 F N 1.464 121.336 119.950 -0.129 0.000 2.146 26 F HA 0.138 4.665 4.527 -0.000 0.000 0.298 26 F C 2.669 178.336 175.800 -0.222 0.000 1.096 26 F CA 0.926 58.853 58.000 -0.122 0.000 1.275 26 F CB -1.066 37.931 39.000 -0.005 0.000 1.008 26 F HN 0.356 nan 8.300 nan 0.000 0.480 27 G N 0.345 108.979 108.800 -0.277 0.000 2.421 27 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 27 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 27 G C 1.754 176.462 174.900 -0.320 0.000 1.171 27 G CA 1.043 45.891 45.100 -0.420 0.000 0.775 27 G HN 0.335 nan 8.290 nan 0.000 0.543 28 I N 0.745 121.139 120.570 -0.293 0.000 2.226 28 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 28 I C 2.657 178.639 176.117 -0.226 0.000 1.100 28 I CA 0.796 61.956 61.300 -0.233 0.000 1.374 28 I CB -0.234 37.691 38.000 -0.124 0.000 1.057 28 I HN 0.122 nan 8.210 nan 0.000 0.413 29 N N 0.419 119.021 118.700 -0.163 0.000 2.069 29 N HA -0.162 4.578 4.740 -0.000 0.000 0.191 29 N C 2.032 177.495 175.510 -0.079 0.000 1.031 29 N CA 1.735 54.748 53.050 -0.062 0.000 0.852 29 N CB -0.116 38.333 38.487 -0.064 0.000 1.018 29 N HN 0.242 nan 8.380 nan 0.000 0.423 30 S N 1.146 116.777 115.700 -0.114 0.000 2.368 30 S HA -0.027 4.442 4.470 -0.000 0.000 0.225 30 S C 2.123 176.608 174.600 -0.191 0.000 1.030 30 S CA 0.659 58.791 58.200 -0.113 0.000 0.999 30 S CB -0.099 63.056 63.200 -0.074 0.000 0.844 30 S HN 0.270 nan 8.310 nan 0.000 0.459 31 I N 1.327 121.704 120.570 -0.321 0.000 2.202 31 I HA -0.180 3.990 4.170 -0.000 0.000 0.242 31 I C 2.050 177.980 176.117 -0.312 0.000 1.091 31 I CA 1.040 62.060 61.300 -0.465 0.000 1.368 31 I CB -0.407 37.100 38.000 -0.822 0.000 1.058 31 I HN 0.231 nan 8.210 nan 0.000 0.410 32 L N -0.476 120.588 121.223 -0.265 0.000 2.012 32 L HA -0.275 4.065 4.340 -0.000 0.000 0.210 32 L C 2.733 179.529 176.870 -0.122 0.000 1.073 32 L CA 1.668 56.431 54.840 -0.128 0.000 0.748 32 L CB -0.897 41.139 42.059 -0.038 0.000 0.891 32 L HN 0.278 nan 8.230 nan 0.000 0.431 33 Y N 1.028 120.972 120.300 -0.594 0.000 2.114 33 Y HA -0.286 4.264 4.550 -0.000 0.000 0.284 33 Y C 2.726 178.355 175.900 -0.451 0.000 1.143 33 Y CA 1.704 59.174 58.100 -1.050 0.000 1.135 33 Y CB -0.411 37.214 38.460 -1.392 0.000 0.980 33 Y HN 0.141 nan 8.280 nan 0.000 0.499 34 Q N -0.386 119.128 119.800 -0.478 0.000 2.124 34 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 34 Q C 1.835 177.658 176.000 -0.295 0.000 0.977 34 Q CA 1.320 56.884 55.803 -0.399 0.000 0.850 34 Q CB -0.055 28.586 28.738 -0.163 0.000 0.901 34 Q HN 0.303 nan 8.270 nan 0.000 0.429 35 R N -0.587 119.791 120.500 -0.203 0.000 2.310 35 R HA 0.101 4.441 4.340 -0.000 0.000 0.202 35 R C 0.850 177.091 176.300 -0.100 0.000 0.933 35 R CA 0.707 56.748 56.100 -0.099 0.000 1.054 35 R CB 0.025 30.324 30.300 -0.002 0.000 0.985 35 R HN 0.383 nan 8.270 nan 0.000 0.489 36 G N 1.876 110.575 108.800 -0.168 0.000 2.221 36 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.265 36 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.265 36 G C 0.730 175.628 174.900 -0.003 0.000 1.041 36 G CA 0.145 45.183 45.100 -0.103 0.000 0.807 36 G HN 0.227 nan 8.290 nan 0.000 0.502 37 I N -1.507 119.097 120.570 0.057 0.000 2.546 37 I HA 0.143 4.313 4.170 -0.000 0.000 0.255 37 I C 0.973 177.086 176.117 -0.006 0.000 1.163 37 I CA 0.702 62.046 61.300 0.074 0.000 1.457 37 I CB -0.894 37.199 38.000 0.156 0.000 1.092 37 I HN 0.303 nan 8.210 nan 0.000 0.434 38 Y N -0.191 120.212 120.300 0.172 0.000 2.545 38 Y HA 0.461 5.011 4.550 -0.000 0.000 0.348 38 Y C -2.204 173.856 175.900 0.267 0.000 1.002 38 Y CA -3.058 55.162 58.100 0.199 0.000 1.039 38 Y CB 0.772 39.331 38.460 0.166 0.000 1.271 38 Y HN -0.203 nan 8.280 nan 0.000 0.467 39 P HA -0.015 nan 4.420 nan 0.000 0.262 39 P C 0.591 178.119 177.300 0.381 0.000 1.182 39 P CA 0.502 63.742 63.100 0.234 0.000 0.761 39 P CB 0.760 32.549 31.700 0.148 0.000 0.795 40 S N 3.071 118.948 115.700 0.295 0.000 2.392 40 S HA -0.267 4.203 4.470 -0.000 0.000 0.232 40 S C 1.488 176.345 174.600 0.428 0.000 1.041 40 S CA 1.465 59.911 58.200 0.409 0.000 1.026 40 S CB -0.851 62.488 63.200 0.232 0.000 0.845 40 S HN 0.655 nan 8.310 nan 0.000 0.465 41 E N 2.157 122.507 120.200 0.250 0.000 2.472 41 E HA -0.124 4.226 4.350 -0.000 0.000 0.200 41 E C 1.444 178.124 176.600 0.133 0.000 1.046 41 E CA 1.357 57.857 56.400 0.168 0.000 0.871 41 E CB -1.026 28.734 29.700 0.100 0.000 0.806 41 E HN 0.801 nan 8.360 nan 0.000 0.533 42 T N -2.012 112.627 114.554 0.142 0.000 3.169 42 T HA 0.236 4.586 4.350 -0.000 0.000 0.250 42 T C 0.081 174.613 174.700 -0.281 0.000 1.111 42 T CA -0.451 61.603 62.100 -0.076 0.000 1.010 42 T CB -0.561 68.217 68.868 -0.150 0.000 0.984 42 T HN -0.015 nan 8.240 nan 0.000 0.537 43 F N 0.669 120.633 119.950 0.024 0.000 2.561 43 F HA 0.694 5.221 4.527 -0.000 0.000 0.321 43 F C 0.396 176.142 175.800 -0.091 0.000 1.065 43 F CA -1.045 56.924 58.000 -0.052 0.000 0.934 43 F CB 2.263 41.212 39.000 -0.085 0.000 1.215 43 F HN -0.097 nan 8.300 nan 0.000 0.471 44 T N 1.061 115.659 114.554 0.073 0.000 2.907 44 T HA 0.541 4.891 4.350 -0.000 0.000 0.292 44 T C -0.644 174.035 174.700 -0.034 0.000 1.043 44 T CA -0.786 61.315 62.100 0.003 0.000 1.003 44 T CB 0.975 69.836 68.868 -0.011 0.000 1.084 44 T HN 0.571 nan 8.240 nan 0.000 0.483 45 R N 1.514 121.984 120.500 -0.051 0.000 2.441 45 R HA 0.639 4.979 4.340 -0.000 0.000 0.284 45 R C -0.272 176.011 176.300 -0.029 0.000 1.070 45 R CA -0.599 55.464 56.100 -0.062 0.000 1.047 45 R CB 1.068 31.329 30.300 -0.065 0.000 1.016 45 R HN 0.547 nan 8.270 nan 0.000 0.477 46 V N -0.864 119.040 119.914 -0.016 0.000 3.181 46 V HA 0.430 4.550 4.120 -0.000 0.000 0.308 46 V C -1.132 174.947 176.094 -0.024 0.000 1.214 46 V CA -1.254 61.046 62.300 0.000 0.000 1.053 46 V CB 2.270 34.127 31.823 0.056 0.000 1.069 46 V HN 0.664 nan 8.190 nan 0.000 0.441 47 Q N 1.129 120.899 119.800 -0.051 0.000 2.307 47 Q HA 0.778 5.117 4.340 -0.000 0.000 0.262 47 Q C -1.102 174.782 176.000 -0.193 0.000 0.961 47 Q CA -0.609 55.138 55.803 -0.094 0.000 0.882 47 Q CB 2.145 30.837 28.738 -0.078 0.000 1.264 47 Q HN 0.683 nan 8.270 nan 0.000 0.446 48 K N 1.249 121.476 120.400 -0.288 0.000 2.542 48 K HA 0.229 4.549 4.320 -0.000 0.000 0.259 48 K C -1.444 174.879 176.600 -0.461 0.000 0.932 48 K CA -0.565 55.349 56.287 -0.621 0.000 0.820 48 K CB 0.776 32.575 32.500 -1.170 0.000 1.345 48 K HN 0.601 nan 8.250 nan 0.000 0.432 49 Y N 1.842 121.992 120.300 -0.250 0.000 4.324 49 Y HA -0.303 4.247 4.550 -0.000 0.000 0.224 49 Y C 1.145 176.973 175.900 -0.121 0.000 1.113 49 Y CA 1.091 59.084 58.100 -0.177 0.000 1.887 49 Y CB -1.746 36.604 38.460 -0.182 0.000 1.602 49 Y HN 1.042 nan 8.280 nan 0.000 0.654 50 G N -0.784 107.997 108.800 -0.030 0.000 2.162 50 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.260 50 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.260 50 G C -0.019 174.875 174.900 -0.011 0.000 0.976 50 G CA 0.396 45.485 45.100 -0.018 0.000 0.655 50 G HN 0.467 nan 8.290 nan 0.000 0.533 51 L N -0.283 120.934 121.223 -0.009 0.000 2.286 51 L HA 0.715 5.054 4.340 -0.000 0.000 0.265 51 L C 0.285 177.140 176.870 -0.025 0.000 1.012 51 L CA -1.031 53.809 54.840 -0.001 0.000 0.818 51 L CB 1.969 44.048 42.059 0.032 0.000 1.337 51 L HN 0.024 nan 8.230 nan 0.000 0.438 52 T N 2.632 117.174 114.554 -0.019 0.000 2.749 52 T HA 0.634 4.984 4.350 -0.000 0.000 0.287 52 T C -0.295 174.387 174.700 -0.030 0.000 0.970 52 T CA -0.279 61.803 62.100 -0.031 0.000 0.980 52 T CB 0.515 69.363 68.868 -0.032 0.000 0.924 52 T HN 0.224 nan 8.240 nan 0.000 0.456 53 L N 3.151 124.359 121.223 -0.026 0.000 2.333 53 L HA 0.643 4.983 4.340 -0.000 0.000 0.263 53 L C -0.912 175.922 176.870 -0.060 0.000 1.014 53 L CA -1.281 53.552 54.840 -0.013 0.000 0.820 53 L CB 1.844 43.955 42.059 0.087 0.000 1.352 53 L HN 0.372 nan 8.230 nan 0.000 0.421 54 L N 2.312 123.441 121.223 -0.157 0.000 2.295 54 L HA 0.647 4.987 4.340 -0.000 0.000 0.285 54 L C -0.362 176.497 176.870 -0.018 0.000 1.035 54 L CA -0.502 54.193 54.840 -0.241 0.000 0.806 54 L CB 1.834 43.386 42.059 -0.845 0.000 1.214 54 L HN 0.340 nan 8.230 nan 0.000 0.426 55 V N -0.761 119.207 119.914 0.089 0.000 2.823 55 V HA 0.603 4.723 4.120 -0.000 0.000 0.312 55 V C -0.004 176.154 176.094 0.108 0.000 1.072 55 V CA -0.680 61.679 62.300 0.099 0.000 0.937 55 V CB 1.608 33.379 31.823 -0.086 0.000 1.013 55 V HN 0.687 nan 8.190 nan 0.000 0.430 56 T N 1.295 115.799 114.554 -0.083 0.000 2.926 56 T HA 0.235 4.585 4.350 -0.000 0.000 0.307 56 T C 0.829 175.349 174.700 -0.300 0.000 1.059 56 T CA 1.138 62.945 62.100 -0.488 0.000 1.122 56 T CB 0.979 69.451 68.868 -0.660 0.000 0.972 56 T HN 1.162 nan 8.240 nan 0.000 0.545 57 T N 2.276 116.642 114.554 -0.313 0.000 3.040 57 T HA 0.153 4.503 4.350 -0.000 0.000 0.266 57 T C 0.288 174.882 174.700 -0.177 0.000 1.005 57 T CA -0.337 61.653 62.100 -0.185 0.000 0.906 57 T CB -0.136 68.655 68.868 -0.128 0.000 1.082 57 T HN 0.697 nan 8.240 nan 0.000 0.531 58 D N 2.016 122.268 120.400 -0.247 0.000 2.346 58 D HA 0.047 4.687 4.640 -0.000 0.000 0.260 58 D C 1.471 177.688 176.300 -0.139 0.000 1.252 58 D CA -0.035 53.856 54.000 -0.182 0.000 0.895 58 D CB 0.715 41.376 40.800 -0.231 0.000 1.097 58 D HN 0.337 nan 8.370 nan 0.000 0.489 59 L N 3.417 124.588 121.223 -0.087 0.000 2.043 59 L HA -0.235 4.104 4.340 -0.000 0.000 0.212 59 L C 2.311 179.152 176.870 -0.048 0.000 1.075 59 L CA 1.301 56.103 54.840 -0.064 0.000 0.752 59 L CB -0.288 41.744 42.059 -0.044 0.000 0.891 59 L HN 0.457 nan 8.230 nan 0.000 0.432 60 E N 0.191 120.371 120.200 -0.033 0.000 2.047 60 E HA -0.234 4.116 4.350 -0.000 0.000 0.191 60 E C 1.979 178.583 176.600 0.008 0.000 0.987 60 E CA 0.968 57.364 56.400 -0.006 0.000 0.799 60 E CB -0.196 29.511 29.700 0.012 0.000 0.752 60 E HN 0.218 nan 8.360 nan 0.000 0.449 61 L N 0.566 121.766 121.223 -0.038 0.000 2.046 61 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 61 L C 2.014 178.874 176.870 -0.018 0.000 1.077 61 L CA 1.609 56.418 54.840 -0.051 0.000 0.747 61 L CB -0.497 41.359 42.059 -0.339 0.000 0.896 61 L HN 0.283 nan 8.230 nan 0.000 0.432 62 I N -0.519 120.001 120.570 -0.082 0.000 2.179 62 I HA -0.338 3.832 4.170 -0.000 0.000 0.242 62 I C 2.592 178.680 176.117 -0.048 0.000 1.088 62 I CA 1.635 62.883 61.300 -0.086 0.000 1.357 62 I CB -0.466 37.473 38.000 -0.102 0.000 1.051 62 I HN 0.337 nan 8.210 nan 0.000 0.409 63 K N 0.528 120.916 120.400 -0.019 0.000 2.032 63 K HA -0.276 4.044 4.320 -0.000 0.000 0.209 63 K C 2.425 179.031 176.600 0.009 0.000 1.048 63 K CA 1.880 58.162 56.287 -0.008 0.000 0.927 63 K CB -0.331 32.171 32.500 0.004 0.000 0.712 63 K HN 0.240 nan 8.250 nan 0.000 0.441 64 Y N 1.589 121.850 120.300 -0.065 0.000 2.145 64 Y HA -0.174 4.376 4.550 -0.000 0.000 0.286 64 Y C 1.836 177.707 175.900 -0.048 0.000 1.145 64 Y CA 1.476 59.533 58.100 -0.071 0.000 1.148 64 Y CB -0.341 38.075 38.460 -0.074 0.000 0.981 64 Y HN 0.004 nan 8.280 nan 0.000 0.507 65 L N 0.254 121.371 121.223 -0.177 0.000 2.017 65 L HA -0.261 4.079 4.340 -0.000 0.000 0.208 65 L C 2.366 179.104 176.870 -0.220 0.000 1.073 65 L CA 1.896 56.594 54.840 -0.237 0.000 0.745 65 L CB -0.817 41.194 42.059 -0.081 0.000 0.894 65 L HN 0.300 nan 8.230 nan 0.000 0.432 66 N N 0.314 118.923 118.700 -0.151 0.000 2.104 66 N HA -0.212 4.528 4.740 -0.000 0.000 0.190 66 N C 1.635 177.071 175.510 -0.123 0.000 1.024 66 N CA 1.517 54.495 53.050 -0.120 0.000 0.853 66 N CB -0.072 38.361 38.487 -0.090 0.000 1.008 66 N HN 0.200 nan 8.380 nan 0.000 0.424 67 N N -0.165 118.451 118.700 -0.140 0.000 2.069 67 N HA -0.119 4.621 4.740 -0.000 0.000 0.191 67 N C 1.709 177.167 175.510 -0.086 0.000 1.031 67 N CA 1.143 54.132 53.050 -0.102 0.000 0.852 67 N CB -0.514 37.914 38.487 -0.099 0.000 1.018 67 N HN 0.125 nan 8.380 nan 0.000 0.423 68 V N 0.941 120.724 119.914 -0.218 0.000 2.307 68 V HA -0.142 3.978 4.120 -0.000 0.000 0.245 68 V C 2.494 178.546 176.094 -0.069 0.000 1.045 68 V CA 1.048 63.292 62.300 -0.093 0.000 1.024 68 V CB -0.469 31.167 31.823 -0.312 0.000 0.651 68 V HN 0.041 nan 8.190 nan 0.000 0.449 69 V N -0.135 119.711 119.914 -0.112 0.000 2.332 69 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 69 V C 2.628 178.670 176.094 -0.087 0.000 1.055 69 V CA 1.873 64.127 62.300 -0.076 0.000 1.038 69 V CB -0.650 31.137 31.823 -0.060 0.000 0.651 69 V HN 0.552 nan 8.190 nan 0.000 0.450 70 E N -0.168 119.973 120.200 -0.099 0.000 2.077 70 E HA -0.264 4.086 4.350 -0.000 0.000 0.193 70 E C 2.210 178.691 176.600 -0.199 0.000 0.989 70 E CA 1.530 57.862 56.400 -0.113 0.000 0.800 70 E CB -0.271 29.373 29.700 -0.093 0.000 0.746 70 E HN 0.630 nan 8.360 nan 0.000 0.452 71 Q N 0.755 120.389 119.800 -0.277 0.000 2.172 71 Q HA -0.010 4.330 4.340 -0.000 0.000 0.200 71 Q C 2.105 177.630 176.000 -0.792 0.000 0.964 71 Q CA 0.671 56.087 55.803 -0.645 0.000 0.855 71 Q CB -0.307 27.949 28.738 -0.802 0.000 0.918 71 Q HN 0.270 nan 8.270 nan 0.000 0.444 72 L N 0.055 121.034 121.223 -0.407 0.000 2.093 72 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 72 L C 2.199 179.015 176.870 -0.090 0.000 1.085 72 L CA 1.563 56.286 54.840 -0.193 0.000 0.755 72 L CB -0.264 41.729 42.059 -0.111 0.000 0.904 72 L HN 0.280 nan 8.230 nan 0.000 0.435 73 K N -0.216 120.128 120.400 -0.094 0.000 2.148 73 K HA -0.252 4.068 4.320 -0.000 0.000 0.204 73 K C 1.694 178.302 176.600 0.013 0.000 1.050 73 K CA 1.766 58.045 56.287 -0.013 0.000 0.942 73 K CB 0.027 32.517 32.500 -0.016 0.000 0.724 73 K HN 0.317 nan 8.250 nan 0.000 0.446 74 D N -0.288 120.055 120.400 -0.096 0.000 2.097 74 D HA -0.174 4.466 4.640 -0.000 0.000 0.197 74 D C 1.385 177.782 176.300 0.162 0.000 0.984 74 D CA 1.093 55.072 54.000 -0.035 0.000 0.826 74 D CB -0.056 40.606 40.800 -0.231 0.000 0.973 74 D HN 0.254 nan 8.370 nan 0.000 0.460 75 W N 0.558 121.854 121.300 -0.007 0.000 2.525 75 W HA 0.112 4.772 4.660 -0.000 0.000 0.259 75 W C 2.033 178.574 176.519 0.037 0.000 1.253 75 W CA 0.114 57.450 57.345 -0.014 0.000 1.262 75 W CB -0.834 28.575 29.460 -0.086 0.000 1.122 75 W HN 0.158 nan 8.180 nan 0.000 0.607 76 L N -1.373 119.999 121.223 0.249 0.000 2.095 76 L HA -0.213 4.127 4.340 -0.000 0.000 0.204 76 L C 2.431 179.498 176.870 0.328 0.000 1.080 76 L CA 1.138 56.079 54.840 0.168 0.000 0.759 76 L CB -1.027 40.998 42.059 -0.057 0.000 0.914 76 L HN -0.138 nan 8.230 nan 0.000 0.439 77 Y N 1.393 121.800 120.300 0.178 0.000 2.181 77 Y HA -0.250 4.300 4.550 -0.000 0.000 0.288 77 Y C 2.251 178.248 175.900 0.161 0.000 1.146 77 Y CA 1.590 59.795 58.100 0.175 0.000 1.164 77 Y CB -0.091 38.434 38.460 0.108 0.000 0.982 77 Y HN -0.005 nan 8.280 nan 0.000 0.515 78 K N -0.705 119.778 120.400 0.138 0.000 2.525 78 K HA 0.029 4.349 4.320 -0.000 0.000 0.192 78 K C 0.644 177.255 176.600 0.018 0.000 1.029 78 K CA 0.644 56.950 56.287 0.032 0.000 1.029 78 K CB -0.343 32.249 32.500 0.153 0.000 0.814 78 K HN 0.407 nan 8.250 nan 0.000 0.503 79 C N 0.609 119.965 119.300 0.093 0.000 4.331 79 C HA -0.149 4.311 4.460 -0.000 0.000 0.293 79 C C 1.366 176.392 174.990 0.060 0.000 1.436 79 C CA 0.634 59.712 59.018 0.099 0.000 1.993 79 C CB -2.976 24.764 27.740 -0.001 0.000 1.266 79 C HN 0.467 nan 8.230 nan 0.000 0.795 80 S N -1.478 114.254 115.700 0.053 0.000 2.517 80 S HA 0.183 4.653 4.470 -0.000 0.000 0.214 80 S C 0.687 175.244 174.600 -0.072 0.000 0.991 80 S CA 0.570 58.742 58.200 -0.046 0.000 0.906 80 S CB 0.452 63.566 63.200 -0.144 0.000 0.789 80 S HN 0.727 nan 8.310 nan 0.000 0.513 81 V N 2.332 122.270 119.914 0.040 0.000 2.498 81 V HA 0.272 4.392 4.120 -0.000 0.000 0.279 81 V C 0.281 176.422 176.094 0.079 0.000 1.048 81 V CA -0.031 62.304 62.300 0.058 0.000 0.967 81 V CB 1.464 33.383 31.823 0.160 0.000 0.988 81 V HN 0.318 nan 8.190 nan 0.000 0.473 82 Q N 4.523 124.374 119.800 0.086 0.000 2.378 82 Q HA 0.381 4.720 4.340 -0.000 0.000 0.229 82 Q C -0.167 175.892 176.000 0.098 0.000 0.882 82 Q CA 0.366 56.233 55.803 0.106 0.000 0.936 82 Q CB 0.785 29.602 28.738 0.131 0.000 1.092 82 Q HN 0.708 nan 8.270 nan 0.000 0.535 83 K N 0.118 120.575 120.400 0.095 0.000 2.607 83 K HA 0.382 4.702 4.320 -0.000 0.000 0.287 83 K C -2.087 174.538 176.600 0.041 0.000 0.996 83 K CA -0.741 55.547 56.287 0.001 0.000 0.876 83 K CB 2.032 34.307 32.500 -0.376 0.000 1.496 83 K HN -0.154 nan 8.250 nan 0.000 0.415 84 L N 2.303 123.571 121.223 0.076 0.000 2.409 84 L HA 0.591 4.931 4.340 -0.000 0.000 0.272 84 L C -1.653 175.398 176.870 0.302 0.000 0.980 84 L CA -0.657 54.235 54.840 0.087 0.000 0.826 84 L CB 1.733 43.610 42.059 -0.302 0.000 1.268 84 L HN 0.451 nan 8.230 nan 0.000 0.407 85 V N 5.266 125.353 119.914 0.289 0.000 2.604 85 V HA 0.537 4.657 4.120 -0.000 0.000 0.305 85 V C -0.298 176.037 176.094 0.402 0.000 1.043 85 V CA -0.740 61.767 62.300 0.346 0.000 0.888 85 V CB 2.362 34.332 31.823 0.245 0.000 0.995 85 V HN 0.500 nan 8.190 nan 0.000 0.429 86 V N 5.140 125.346 119.914 0.487 0.000 2.311 86 V HA 0.360 4.480 4.120 -0.000 0.000 0.275 86 V C -0.152 176.209 176.094 0.445 0.000 1.022 86 V CA -0.470 62.115 62.300 0.476 0.000 0.830 86 V CB 1.600 33.689 31.823 0.444 0.000 1.012 86 V HN 0.621 nan 8.190 nan 0.000 0.452 87 V N 7.015 127.156 119.914 0.379 0.000 2.383 87 V HA 0.464 4.584 4.120 -0.000 0.000 0.275 87 V C 0.016 176.299 176.094 0.315 0.000 1.036 87 V CA -0.315 62.168 62.300 0.306 0.000 0.889 87 V CB 1.559 33.508 31.823 0.209 0.000 0.985 87 V HN 0.653 nan 8.190 nan 0.000 0.459 88 I N 5.240 125.987 120.570 0.295 0.000 2.355 88 I HA 0.472 4.642 4.170 -0.000 0.000 0.288 88 I C 0.178 176.406 176.117 0.185 0.000 0.999 88 I CA 0.123 61.582 61.300 0.265 0.000 1.163 88 I CB 1.673 39.840 38.000 0.278 0.000 1.316 88 I HN 0.761 nan 8.210 nan 0.000 0.454 89 S N 4.476 120.263 115.700 0.145 0.000 2.599 89 S HA 0.421 4.890 4.470 -0.000 0.000 0.294 89 S C -0.527 174.115 174.600 0.070 0.000 1.094 89 S CA -1.002 57.257 58.200 0.098 0.000 0.931 89 S CB 1.940 65.186 63.200 0.076 0.000 1.093 89 S HN 0.574 nan 8.310 nan 0.000 0.488 90 N N 1.084 119.818 118.700 0.056 0.000 2.438 90 N HA 0.073 4.813 4.740 -0.000 0.000 0.267 90 N C 0.921 176.445 175.510 0.023 0.000 1.222 90 N CA -0.136 52.936 53.050 0.037 0.000 0.930 90 N CB -0.120 38.387 38.487 0.034 0.000 1.083 90 N HN 0.740 nan 8.380 nan 0.000 0.476 91 I N 2.503 123.080 120.570 0.012 0.000 2.335 91 I HA -0.265 3.905 4.170 -0.000 0.000 0.251 91 I C 2.137 178.251 176.117 -0.005 0.000 1.129 91 I CA 1.145 62.443 61.300 -0.003 0.000 1.402 91 I CB -0.055 37.935 38.000 -0.017 0.000 1.069 91 I HN 0.671 nan 8.210 nan 0.000 0.424 92 E N 0.899 121.098 120.200 -0.001 0.000 2.021 92 E HA -0.186 4.164 4.350 -0.000 0.000 0.189 92 E C 2.206 178.808 176.600 0.003 0.000 0.980 92 E CA 1.484 57.883 56.400 -0.001 0.000 0.803 92 E CB 0.046 29.747 29.700 -0.000 0.000 0.766 92 E HN 0.412 nan 8.360 nan 0.000 0.449 93 S N -1.133 114.572 115.700 0.009 0.000 2.527 93 S HA 0.166 4.636 4.470 -0.000 0.000 0.222 93 S C 1.610 176.219 174.600 0.015 0.000 0.985 93 S CA 0.654 58.861 58.200 0.012 0.000 0.921 93 S CB 0.404 63.614 63.200 0.017 0.000 0.772 93 S HN 0.587 nan 8.310 nan 0.000 0.529 94 G N 1.129 109.939 108.800 0.016 0.000 2.184 94 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.264 94 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.264 94 G C -0.120 174.799 174.900 0.032 0.000 0.975 94 G CA 0.437 45.548 45.100 0.019 0.000 0.642 94 G HN 0.770 nan 8.290 nan 0.000 0.536 95 E N 0.404 120.626 120.200 0.036 0.000 2.414 95 E HA 0.329 4.679 4.350 -0.000 0.000 0.263 95 E C 0.425 177.062 176.600 0.063 0.000 1.000 95 E CA -0.378 56.050 56.400 0.047 0.000 0.914 95 E CB 0.575 30.301 29.700 0.044 0.000 0.948 95 E HN 0.134 nan 8.360 nan 0.000 0.444 96 V N 7.223 127.182 119.914 0.075 0.000 2.427 96 V HA -0.000 4.120 4.120 -0.000 0.000 0.268 96 V C 1.108 177.263 176.094 0.102 0.000 1.046 96 V CA 0.200 62.559 62.300 0.098 0.000 0.970 96 V CB 0.818 32.707 31.823 0.111 0.000 1.001 96 V HN 0.747 nan 8.190 nan 0.000 0.476 97 L N 3.355 124.648 121.223 0.117 0.000 2.470 97 L HA 0.409 4.749 4.340 -0.000 0.000 0.219 97 L C 0.867 177.826 176.870 0.149 0.000 1.071 97 L CA 0.538 55.448 54.840 0.118 0.000 0.850 97 L CB 0.378 42.503 42.059 0.110 0.000 1.040 97 L HN 0.643 nan 8.230 nan 0.000 0.475 98 E N -0.121 120.190 120.200 0.184 0.000 2.366 98 E HA 0.435 4.785 4.350 -0.000 0.000 0.278 98 E C -1.083 175.669 176.600 0.254 0.000 0.923 98 E CA -0.696 55.836 56.400 0.220 0.000 0.761 98 E CB 2.338 32.212 29.700 0.291 0.000 1.231 98 E HN -0.096 nan 8.360 nan 0.000 0.443 99 R N 3.742 124.365 120.500 0.205 0.000 2.569 99 R HA 0.275 4.615 4.340 -0.000 0.000 0.293 99 R C -1.899 174.515 176.300 0.190 0.000 1.186 99 R CA -0.555 55.693 56.100 0.248 0.000 0.956 99 R CB 0.711 31.124 30.300 0.189 0.000 1.196 99 R HN 0.403 nan 8.270 nan 0.000 0.444 100 W N 3.540 124.925 121.300 0.142 0.000 2.331 100 W HA 0.311 4.970 4.660 -0.000 0.000 0.306 100 W C 0.155 176.667 176.519 -0.011 0.000 1.162 100 W CA -0.271 57.099 57.345 0.041 0.000 1.232 100 W CB 1.178 30.731 29.460 0.155 0.000 1.235 100 W HN 0.373 nan 8.180 nan 0.000 0.479 101 Q N 3.193 122.974 119.800 -0.031 0.000 2.333 101 Q HA 0.476 4.816 4.340 -0.000 0.000 0.265 101 Q C -1.598 174.294 176.000 -0.180 0.000 0.989 101 Q CA -0.644 55.151 55.803 -0.014 0.000 0.842 101 Q CB 0.779 29.512 28.738 -0.008 0.000 1.262 101 Q HN 0.384 nan 8.270 nan 0.000 0.451 102 F N 3.110 123.206 119.950 0.243 0.000 2.325 102 F HA 0.283 4.810 4.527 -0.000 0.000 0.369 102 F C -0.317 175.592 175.800 0.182 0.000 1.095 102 F CA -0.924 57.266 58.000 0.317 0.000 1.082 102 F CB 1.140 40.526 39.000 0.643 0.000 1.289 102 F HN 0.419 nan 8.300 nan 0.000 0.462 103 D N 4.892 125.419 120.400 0.212 0.000 2.343 103 D HA 0.258 4.898 4.640 -0.000 0.000 0.255 103 D C 0.139 176.527 176.300 0.146 0.000 1.187 103 D CA 0.383 54.455 54.000 0.119 0.000 0.875 103 D CB 1.409 42.242 40.800 0.054 0.000 1.136 103 D HN 0.365 nan 8.370 nan 0.000 0.469 104 I N 2.208 122.861 120.570 0.138 0.000 2.354 104 I HA 0.134 4.304 4.170 -0.000 0.000 0.286 104 I C 0.331 176.511 176.117 0.105 0.000 1.007 104 I CA -0.545 60.837 61.300 0.137 0.000 1.167 104 I CB 1.208 39.311 38.000 0.172 0.000 1.320 104 I HN 0.025 nan 8.210 nan 0.000 0.458 105 E N 5.776 126.024 120.200 0.080 0.000 2.081 105 E HA 0.328 4.678 4.350 -0.000 0.000 0.276 105 E C -1.139 175.515 176.600 0.090 0.000 0.950 105 E CA -0.581 55.858 56.400 0.065 0.000 0.776 105 E CB 1.385 31.099 29.700 0.024 0.000 1.094 105 E HN 0.537 nan 8.360 nan 0.000 0.402 106 C N 2.442 121.803 119.300 0.103 0.000 2.369 106 C HA 0.210 4.670 4.460 -0.000 0.000 0.358 106 C C 0.404 175.370 174.990 -0.040 0.000 1.274 106 C CA -0.858 58.203 59.018 0.072 0.000 1.935 106 C CB 0.197 28.025 27.740 0.145 0.000 2.431 106 C HN 0.663 nan 8.230 nan 0.000 0.545 107 D N 1.742 122.064 120.400 -0.130 0.000 2.441 107 D HA 0.136 4.776 4.640 -0.000 0.000 0.221 107 D C 0.951 177.185 176.300 -0.109 0.000 1.156 107 D CA -0.106 53.834 54.000 -0.101 0.000 0.896 107 D CB 0.483 41.220 40.800 -0.104 0.000 1.028 107 D HN 0.473 nan 8.370 nan 0.000 0.509 108 K N 1.252 121.608 120.400 -0.073 0.000 2.520 108 K HA -0.110 4.210 4.320 -0.000 0.000 0.197 108 K C 1.623 178.179 176.600 -0.074 0.000 1.043 108 K CA 1.285 57.528 56.287 -0.073 0.000 0.944 108 K CB -0.001 32.470 32.500 -0.049 0.000 0.770 108 K HN 0.510 nan 8.250 nan 0.000 0.480 109 T N -2.501 112.012 114.554 -0.067 0.000 3.067 109 T HA 0.132 4.482 4.350 -0.000 0.000 0.257 109 T C 1.900 176.563 174.700 -0.061 0.000 1.105 109 T CA 0.460 62.527 62.100 -0.055 0.000 1.104 109 T CB 0.120 68.964 68.868 -0.041 0.000 0.925 109 T HN 0.106 nan 8.240 nan 0.000 0.498 110 A N 1.838 124.608 122.820 -0.084 0.000 2.272 110 A HA 0.011 4.331 4.320 -0.000 0.000 0.213 110 A C 2.196 179.739 177.584 -0.070 0.000 1.183 110 A CA 1.002 52.992 52.037 -0.080 0.000 0.719 110 A CB -0.525 18.405 19.000 -0.117 0.000 0.771 110 A HN 0.685 nan 8.150 nan 0.000 0.484 111 K N -0.679 119.672 120.400 -0.082 0.000 2.308 111 K HA 0.045 4.365 4.320 -0.000 0.000 0.197 111 K C 0.020 176.599 176.600 -0.034 0.000 1.049 111 K CA 0.561 56.803 56.287 -0.074 0.000 0.991 111 K CB 0.181 32.610 32.500 -0.117 0.000 0.836 111 K HN 0.253 nan 8.250 nan 0.000 0.500 112 D N 1.911 122.291 120.400 -0.033 0.000 2.352 112 D HA 0.037 4.677 4.640 -0.000 0.000 0.236 112 D C -0.499 175.794 176.300 -0.012 0.000 1.148 112 D CA 0.489 54.478 54.000 -0.018 0.000 0.844 112 D CB 0.146 40.934 40.800 -0.020 0.000 0.933 112 D HN 0.087 nan 8.370 nan 0.000 0.507 113 D N -0.062 120.332 120.400 -0.011 0.000 2.210 113 D HA 0.049 4.689 4.640 -0.000 0.000 0.249 113 D C 1.533 177.837 176.300 0.006 0.000 1.078 113 D CA -0.102 53.896 54.000 -0.004 0.000 0.875 113 D CB 1.888 42.684 40.800 -0.005 0.000 1.175 113 D HN -0.053 nan 8.370 nan 0.000 0.440 114 S N 1.524 117.228 115.700 0.006 0.000 2.357 114 S HA 0.140 4.610 4.470 -0.000 0.000 0.221 114 S C 0.827 175.435 174.600 0.014 0.000 1.031 114 S CA 0.345 58.551 58.200 0.010 0.000 0.982 114 S CB 0.188 63.392 63.200 0.007 0.000 0.853 114 S HN 0.525 nan 8.310 nan 0.000 0.458 115 A N 1.387 124.215 122.820 0.013 0.000 2.479 115 A HA 0.805 5.125 4.320 -0.000 0.000 0.296 115 A C -2.930 174.665 177.584 0.018 0.000 1.121 115 A CA -2.103 49.944 52.037 0.017 0.000 0.743 115 A CB 0.007 19.015 19.000 0.014 0.000 1.323 115 A HN 0.252 nan 8.150 nan 0.000 0.415 116 P HA 0.099 nan 4.420 nan 0.000 0.269 116 P C -0.397 176.916 177.300 0.020 0.000 1.205 116 P CA 0.207 63.324 63.100 0.027 0.000 0.780 116 P CB 0.324 32.042 31.700 0.029 0.000 0.858 117 R N 1.079 121.592 120.500 0.021 0.000 2.528 117 R HA 0.248 4.588 4.340 -0.000 0.000 0.271 117 R C 0.152 176.463 176.300 0.019 0.000 1.056 117 R CA -0.570 55.540 56.100 0.016 0.000 1.117 117 R CB 0.589 30.896 30.300 0.012 0.000 1.085 117 R HN 0.499 nan 8.270 nan 0.000 0.530 118 E N 2.007 122.216 120.200 0.016 0.000 1.963 118 E HA 0.094 4.444 4.350 -0.000 0.000 0.274 118 E C -1.019 175.592 176.600 0.018 0.000 1.061 118 E CA -0.105 56.305 56.400 0.016 0.000 0.847 118 E CB 0.411 30.118 29.700 0.012 0.000 1.083 118 E HN 0.256 nan 8.360 nan 0.000 0.402 119 K N 2.767 123.181 120.400 0.023 0.000 2.588 119 K HA 0.173 4.493 4.320 -0.000 0.000 0.250 119 K C -0.944 175.671 176.600 0.026 0.000 0.972 119 K CA -0.606 55.696 56.287 0.025 0.000 0.821 119 K CB 1.646 34.166 32.500 0.033 0.000 1.249 119 K HN 0.370 nan 8.250 nan 0.000 0.442 120 S N 2.504 118.216 115.700 0.020 0.000 2.573 120 S HA -0.070 4.400 4.470 -0.000 0.000 0.297 120 S C 1.004 175.616 174.600 0.020 0.000 1.280 120 S CA 0.253 58.464 58.200 0.017 0.000 1.061 120 S CB 0.753 63.961 63.200 0.013 0.000 0.812 120 S HN 0.698 nan 8.310 nan 0.000 0.500 121 Q N 3.359 123.171 119.800 0.019 0.000 2.119 121 Q HA -0.098 4.242 4.340 -0.000 0.000 0.201 121 Q C 2.101 178.110 176.000 0.014 0.000 0.972 121 Q CA 1.490 57.306 55.803 0.021 0.000 0.847 121 Q CB -0.293 28.457 28.738 0.020 0.000 0.903 121 Q HN 0.885 nan 8.270 nan 0.000 0.433 122 K N 0.288 120.693 120.400 0.009 0.000 2.057 122 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 122 K C 1.936 178.535 176.600 -0.001 0.000 1.050 122 K CA 1.167 57.456 56.287 0.004 0.000 0.935 122 K CB -0.027 32.475 32.500 0.003 0.000 0.715 122 K HN 0.086 nan 8.250 nan 0.000 0.439 123 A N 1.357 124.179 122.820 0.003 0.000 1.930 123 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 123 A C 2.071 179.652 177.584 -0.004 0.000 1.175 123 A CA 1.207 53.246 52.037 0.002 0.000 0.627 123 A CB -0.446 18.561 19.000 0.011 0.000 0.815 123 A HN 0.350 nan 8.150 nan 0.000 0.443 124 I N -0.866 119.705 120.570 0.001 0.000 2.202 124 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 124 I C 2.806 178.873 176.117 -0.083 0.000 1.091 124 I CA 1.787 63.082 61.300 -0.009 0.000 1.368 124 I CB -0.350 37.664 38.000 0.023 0.000 1.058 124 I HN 0.523 nan 8.210 nan 0.000 0.410 125 Q N 0.956 120.723 119.800 -0.054 0.000 2.084 125 Q HA -0.245 4.095 4.340 -0.000 0.000 0.202 125 Q C 1.692 177.632 176.000 -0.100 0.000 0.978 125 Q CA 1.871 57.636 55.803 -0.062 0.000 0.844 125 Q CB 0.082 28.828 28.738 0.014 0.000 0.898 125 Q HN 0.420 nan 8.270 nan 0.000 0.426 126 D N 0.336 120.698 120.400 -0.064 0.000 2.144 126 D HA -0.166 4.474 4.640 -0.000 0.000 0.199 126 D C 1.604 177.847 176.300 -0.095 0.000 0.984 126 D CA 1.236 55.200 54.000 -0.060 0.000 0.834 126 D CB -0.062 40.721 40.800 -0.029 0.000 0.955 126 D HN 0.460 nan 8.370 nan 0.000 0.465 127 E N 0.222 120.360 120.200 -0.103 0.000 2.047 127 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 127 E C 2.399 178.848 176.600 -0.252 0.000 0.987 127 E CA 0.403 56.743 56.400 -0.100 0.000 0.799 127 E CB 0.020 29.711 29.700 -0.014 0.000 0.752 127 E HN 0.284 nan 8.360 nan 0.000 0.449 128 I N 0.775 121.052 120.570 -0.489 0.000 2.179 128 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 128 I C 2.745 178.501 176.117 -0.601 0.000 1.088 128 I CA 0.996 61.794 61.300 -0.837 0.000 1.357 128 I CB -0.231 37.169 38.000 -1.000 0.000 1.051 128 I HN 0.031 nan 8.210 nan 0.000 0.409 129 R N 0.734 120.956 120.500 -0.462 0.000 2.105 129 R HA -0.168 4.172 4.340 -0.000 0.000 0.239 129 R C 2.326 178.537 176.300 -0.148 0.000 1.135 129 R CA 1.872 57.798 56.100 -0.290 0.000 0.967 129 R CB -0.100 30.131 30.300 -0.116 0.000 0.861 129 R HN 0.211 nan 8.270 nan 0.000 0.442 130 S N -0.295 115.336 115.700 -0.116 0.000 2.402 130 S HA -0.077 4.393 4.470 -0.000 0.000 0.229 130 S C 1.803 176.405 174.600 0.003 0.000 1.021 130 S CA 1.221 59.398 58.200 -0.039 0.000 0.974 130 S CB 0.080 63.266 63.200 -0.023 0.000 0.800 130 S HN 0.172 nan 8.310 nan 0.000 0.484 131 V N 2.034 121.942 119.914 -0.010 0.000 2.346 131 V HA -0.067 4.053 4.120 -0.000 0.000 0.244 131 V C 2.181 178.375 176.094 0.165 0.000 1.037 131 V CA 0.995 63.360 62.300 0.108 0.000 1.029 131 V CB -0.520 31.385 31.823 0.136 0.000 0.663 131 V HN 0.403 nan 8.190 nan 0.000 0.454 132 I N 1.012 121.638 120.570 0.093 0.000 2.208 132 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 132 I C 2.748 178.913 176.117 0.080 0.000 1.097 132 I CA 2.019 63.373 61.300 0.091 0.000 1.363 132 I CB -1.542 36.445 38.000 -0.021 0.000 1.051 132 I HN 0.322 nan 8.210 nan 0.000 0.413 133 A N 0.291 123.139 122.820 0.046 0.000 1.908 133 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 133 A C 2.259 179.895 177.584 0.085 0.000 1.181 133 A CA 1.659 53.727 52.037 0.053 0.000 0.627 133 A CB -0.667 18.353 19.000 0.033 0.000 0.818 133 A HN 0.531 nan 8.150 nan 0.000 0.445 134 Q N -0.718 119.149 119.800 0.112 0.000 2.119 134 Q HA -0.073 4.267 4.340 -0.000 0.000 0.201 134 Q C 2.067 178.180 176.000 0.189 0.000 0.972 134 Q CA 1.333 57.224 55.803 0.146 0.000 0.847 134 Q CB -0.294 28.540 28.738 0.160 0.000 0.903 134 Q HN 0.751 nan 8.270 nan 0.000 0.433 135 I N 0.904 121.609 120.570 0.225 0.000 2.163 135 I HA -0.298 3.872 4.170 -0.000 0.000 0.243 135 I C 2.725 178.937 176.117 0.159 0.000 1.085 135 I CA 1.704 63.169 61.300 0.274 0.000 1.347 135 I CB -0.651 37.491 38.000 0.236 0.000 1.044 135 I HN 0.368 nan 8.210 nan 0.000 0.408 136 T N -0.790 113.823 114.554 0.098 0.000 2.833 136 T HA -0.089 4.261 4.350 -0.000 0.000 0.269 136 T C 1.847 176.572 174.700 0.042 0.000 1.054 136 T CA 1.006 63.140 62.100 0.057 0.000 1.135 136 T CB -0.366 68.531 68.868 0.047 0.000 0.869 136 T HN 0.350 nan 8.240 nan 0.000 0.466 137 A N 1.928 124.783 122.820 0.060 0.000 2.119 137 A HA 0.074 4.394 4.320 -0.000 0.000 0.217 137 A C 2.604 180.180 177.584 -0.014 0.000 1.153 137 A CA 1.634 53.699 52.037 0.047 0.000 0.692 137 A CB -1.292 17.761 19.000 0.088 0.000 0.799 137 A HN 0.759 nan 8.150 nan 0.000 0.458 138 T N -1.287 113.223 114.554 -0.074 0.000 3.025 138 T HA -0.109 4.241 4.350 -0.000 0.000 0.270 138 T C 1.571 175.941 174.700 -0.550 0.000 1.126 138 T CA 1.306 63.123 62.100 -0.471 0.000 1.105 138 T CB -1.208 67.440 68.868 -0.366 0.000 0.884 138 T HN 0.771 nan 8.240 nan 0.000 0.522 139 V N 0.903 120.674 119.914 -0.239 0.000 2.867 139 V HA -0.100 4.020 4.120 -0.000 0.000 0.260 139 V C 2.572 178.562 176.094 -0.172 0.000 1.099 139 V CA 1.749 63.936 62.300 -0.189 0.000 1.122 139 V CB -2.080 29.687 31.823 -0.094 0.000 0.708 139 V HN 0.731 nan 8.190 nan 0.000 0.490 140 T N -2.338 112.132 114.554 -0.141 0.000 3.118 140 T HA 0.077 4.427 4.350 -0.000 0.000 0.260 140 T C 1.187 175.918 174.700 0.052 0.000 1.139 140 T CA 1.256 63.347 62.100 -0.015 0.000 1.085 140 T CB -0.358 68.556 68.868 0.078 0.000 0.934 140 T HN 0.864 nan 8.240 nan 0.000 0.518 141 F N -0.814 119.094 119.950 -0.070 0.000 2.897 141 F HA 0.531 5.058 4.527 -0.000 0.000 0.364 141 F C -0.091 175.594 175.800 -0.192 0.000 0.940 141 F CA -1.281 56.658 58.000 -0.101 0.000 1.106 141 F CB 0.134 39.078 39.000 -0.093 0.000 1.034 141 F HN -0.091 nan 8.300 nan 0.000 0.583 142 L N 4.344 125.175 121.223 -0.653 0.000 2.453 142 L HA 0.318 4.657 4.340 -0.000 0.000 0.272 142 L C -1.952 174.808 176.870 -0.184 0.000 1.182 142 L CA -1.682 52.862 54.840 -0.492 0.000 0.858 142 L CB 0.115 41.867 42.059 -0.511 0.000 1.120 142 L HN -0.070 nan 8.230 nan 0.000 0.474 143 P HA 0.068 nan 4.420 nan 0.000 0.272 143 P C -0.597 176.704 177.300 0.001 0.000 1.223 143 P CA -0.669 62.440 63.100 0.015 0.000 0.784 143 P CB 0.540 32.296 31.700 0.094 0.000 0.923 144 L N 3.108 124.333 121.223 0.004 0.000 2.455 144 L HA 0.124 4.464 4.340 -0.000 0.000 0.272 144 L C -0.634 176.246 176.870 0.016 0.000 1.174 144 L CA 0.239 55.077 54.840 -0.004 0.000 0.869 144 L CB -0.598 41.458 42.059 -0.005 0.000 1.130 144 L HN 0.201 nan 8.230 nan 0.000 0.474 145 L N 6.103 127.335 121.223 0.015 0.000 2.313 145 L HA 0.236 4.576 4.340 -0.000 0.000 0.282 145 L C 0.782 177.663 176.870 0.019 0.000 1.092 145 L CA 0.078 54.937 54.840 0.031 0.000 0.831 145 L CB 0.471 42.553 42.059 0.038 0.000 1.159 145 L HN 0.711 nan 8.230 nan 0.000 0.442 146 E N 3.022 123.236 120.200 0.024 0.000 2.423 146 E HA 0.153 4.503 4.350 -0.000 0.000 0.198 146 E C -0.686 175.922 176.600 0.015 0.000 1.038 146 E CA -0.142 56.268 56.400 0.016 0.000 1.011 146 E CB 0.688 30.398 29.700 0.017 0.000 1.118 146 E HN 0.477 nan 8.360 nan 0.000 0.451 147 V N -3.603 116.320 119.914 0.016 0.000 3.147 147 V HA 0.445 4.565 4.120 -0.000 0.000 0.306 147 V C -0.122 175.977 176.094 0.008 0.000 1.209 147 V CA -1.203 61.104 62.300 0.013 0.000 1.023 147 V CB 2.059 33.893 31.823 0.019 0.000 1.059 147 V HN -0.116 nan 8.190 nan 0.000 0.435 148 S N 1.720 117.419 115.700 -0.001 0.000 2.443 148 S HA 0.395 4.865 4.470 -0.000 0.000 0.284 148 S C -0.009 174.588 174.600 -0.005 0.000 1.206 148 S CA -0.189 58.004 58.200 -0.013 0.000 1.074 148 S CB -0.417 62.769 63.200 -0.022 0.000 0.963 148 S HN 0.894 nan 8.310 nan 0.000 0.501 149 C N 2.570 121.870 119.300 -0.001 0.000 2.505 149 C HA 0.880 5.340 4.460 -0.000 0.000 0.358 149 C C 0.943 175.945 174.990 0.019 0.000 1.226 149 C CA -0.612 58.422 59.018 0.025 0.000 1.900 149 C CB 1.794 29.570 27.740 0.061 0.000 2.306 149 C HN 0.785 nan 8.230 nan 0.000 0.512 150 S N -0.754 114.986 115.700 0.067 0.000 2.806 150 S HA 0.936 5.406 4.470 -0.000 0.000 0.306 150 S C -1.406 173.346 174.600 0.253 0.000 1.167 150 S CA -0.467 57.797 58.200 0.108 0.000 0.847 150 S CB 1.334 64.539 63.200 0.008 0.000 1.216 150 S HN 0.784 nan 8.310 nan 0.000 0.532 151 F N 0.528 120.511 119.950 0.054 0.000 2.643 151 F HA 0.882 5.409 4.527 -0.000 0.000 0.314 151 F C -1.352 174.491 175.800 0.071 0.000 1.096 151 F CA -0.782 57.277 58.000 0.097 0.000 0.953 151 F CB 1.557 40.649 39.000 0.154 0.000 1.345 151 F HN 0.535 nan 8.300 nan 0.000 0.468 152 D N 1.326 121.665 120.400 -0.102 0.000 2.753 152 D HA 0.468 5.108 4.640 -0.000 0.000 0.224 152 D C -1.799 174.572 176.300 0.118 0.000 1.213 152 D CA -0.360 53.519 54.000 -0.203 0.000 0.833 152 D CB 2.433 43.172 40.800 -0.101 0.000 1.607 152 D HN 0.779 nan 8.370 nan 0.000 0.463 153 L N 3.135 124.461 121.223 0.171 0.000 2.262 153 L HA 0.444 4.784 4.340 -0.000 0.000 0.288 153 L C -0.348 176.670 176.870 0.246 0.000 1.035 153 L CA -0.700 54.300 54.840 0.266 0.000 0.820 153 L CB 0.795 43.010 42.059 0.261 0.000 1.204 153 L HN 0.270 nan 8.230 nan 0.000 0.424 154 L N 4.956 126.346 121.223 0.278 0.000 2.307 154 L HA 0.540 4.880 4.340 -0.000 0.000 0.282 154 L C -0.273 176.828 176.870 0.385 0.000 1.051 154 L CA -0.435 54.599 54.840 0.323 0.000 0.804 154 L CB 1.820 44.073 42.059 0.324 0.000 1.197 154 L HN 0.520 nan 8.230 nan 0.000 0.431 155 I N 2.700 123.540 120.570 0.450 0.000 2.439 155 I HA 0.247 4.417 4.170 -0.000 0.000 0.283 155 I C -0.887 175.459 176.117 0.381 0.000 1.023 155 I CA -0.643 60.906 61.300 0.415 0.000 1.100 155 I CB 1.365 39.667 38.000 0.503 0.000 1.238 155 I HN 0.365 nan 8.210 nan 0.000 0.445 156 Y N 4.754 125.103 120.300 0.081 0.000 2.377 156 Y HA 0.367 4.917 4.550 -0.000 0.000 0.330 156 Y C 1.060 176.920 175.900 -0.066 0.000 1.108 156 Y CA -0.697 57.414 58.100 0.018 0.000 1.308 156 Y CB 0.965 39.457 38.460 0.053 0.000 1.216 156 Y HN 0.553 nan 8.280 nan 0.000 0.518 157 T N -1.084 113.446 114.554 -0.040 0.000 2.804 157 T HA 0.433 4.783 4.350 -0.000 0.000 0.290 157 T C -0.831 173.777 174.700 -0.154 0.000 1.099 157 T CA -1.251 60.728 62.100 -0.201 0.000 1.011 157 T CB 1.674 70.199 68.868 -0.571 0.000 1.291 157 T HN 0.256 nan 8.240 nan 0.000 0.523 158 D N 0.940 121.232 120.400 -0.180 0.000 2.382 158 D HA 0.200 4.840 4.640 -0.000 0.000 0.245 158 D C 1.068 177.283 176.300 -0.142 0.000 1.120 158 D CA -0.325 53.602 54.000 -0.122 0.000 0.890 158 D CB 1.630 42.367 40.800 -0.105 0.000 1.201 158 D HN 0.660 nan 8.370 nan 0.000 0.433 159 K N 0.966 121.307 120.400 -0.098 0.000 2.063 159 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 159 K C -0.147 176.398 176.600 -0.091 0.000 1.048 159 K CA 0.959 57.192 56.287 -0.090 0.000 0.928 159 K CB 0.216 32.680 32.500 -0.060 0.000 0.713 159 K HN 0.397 nan 8.250 nan 0.000 0.442 160 D N 1.561 121.912 120.400 -0.082 0.000 2.608 160 D HA 0.058 4.698 4.640 -0.000 0.000 0.224 160 D C -0.587 175.657 176.300 -0.093 0.000 1.123 160 D CA 0.329 54.286 54.000 -0.070 0.000 1.030 160 D CB 0.046 40.816 40.800 -0.050 0.000 1.093 160 D HN 0.181 nan 8.370 nan 0.000 0.497 161 L N 0.450 121.601 121.223 -0.121 0.000 2.470 161 L HA 0.247 4.587 4.340 -0.000 0.000 0.268 161 L C -0.727 176.075 176.870 -0.113 0.000 0.964 161 L CA -0.839 53.907 54.840 -0.157 0.000 0.839 161 L CB 2.183 44.052 42.059 -0.316 0.000 1.276 161 L HN -0.201 nan 8.230 nan 0.000 0.403 162 V N 5.395 125.277 119.914 -0.053 0.000 2.458 162 V HA -0.002 4.118 4.120 -0.000 0.000 0.287 162 V C 0.353 176.455 176.094 0.013 0.000 1.009 162 V CA -0.049 62.248 62.300 -0.005 0.000 1.091 162 V CB 0.964 32.804 31.823 0.027 0.000 0.960 162 V HN 0.474 nan 8.190 nan 0.000 0.476 163 V N 9.253 129.180 119.914 0.022 0.000 2.397 163 V HA 0.142 4.262 4.120 -0.000 0.000 0.262 163 V C -1.552 174.619 176.094 0.129 0.000 1.047 163 V CA -1.241 61.102 62.300 0.072 0.000 1.003 163 V CB 0.379 32.251 31.823 0.081 0.000 1.037 163 V HN 0.790 nan 8.190 nan 0.000 0.480 164 P HA 0.050 nan 4.420 nan 0.000 0.267 164 P C 0.107 177.551 177.300 0.240 0.000 1.201 164 P CA -0.090 63.101 63.100 0.151 0.000 0.775 164 P CB 0.456 32.179 31.700 0.039 0.000 0.854 165 E N 1.752 122.064 120.200 0.188 0.000 2.422 165 E HA 0.067 4.417 4.350 -0.000 0.000 0.260 165 E C 0.153 176.906 176.600 0.254 0.000 1.108 165 E CA -0.486 56.020 56.400 0.177 0.000 0.943 165 E CB 0.175 29.942 29.700 0.111 0.000 0.961 165 E HN 0.288 nan 8.360 nan 0.000 0.443 166 K N -1.326 119.179 120.400 0.175 0.000 3.587 166 K HA -0.187 4.133 4.320 -0.000 0.000 0.294 166 K C -0.842 175.824 176.600 0.110 0.000 1.279 166 K CA 1.551 57.908 56.287 0.116 0.000 1.004 166 K CB -1.150 31.422 32.500 0.120 0.000 1.276 166 K HN 0.583 nan 8.250 nan 0.000 0.459 167 W N 1.325 122.666 121.300 0.068 0.000 2.736 167 W HA 0.474 5.134 4.660 -0.000 0.000 0.355 167 W C 0.040 176.605 176.519 0.077 0.000 1.102 167 W CA -0.405 56.997 57.345 0.095 0.000 1.164 167 W CB 1.156 30.714 29.460 0.164 0.000 1.422 167 W HN 0.130 nan 8.180 nan 0.000 0.572 168 E N -0.532 119.860 120.200 0.319 0.000 2.423 168 E HA 0.320 4.669 4.350 -0.000 0.000 0.280 168 E C -1.454 175.246 176.600 0.168 0.000 1.030 168 E CA -1.001 55.510 56.400 0.183 0.000 0.812 168 E CB 1.903 31.662 29.700 0.097 0.000 1.313 168 E HN 0.423 nan 8.360 nan 0.000 0.456 169 E N 0.545 120.802 120.200 0.096 0.000 2.374 169 E HA 0.370 4.720 4.350 -0.000 0.000 0.260 169 E C -0.877 175.743 176.600 0.033 0.000 1.101 169 E CA -0.036 56.397 56.400 0.055 0.000 0.907 169 E CB 0.999 30.707 29.700 0.013 0.000 1.014 169 E HN 0.582 nan 8.360 nan 0.000 0.427 170 S N 1.389 117.094 115.700 0.007 0.000 2.656 170 S HA 0.629 5.099 4.470 -0.000 0.000 0.273 170 S C 0.009 174.572 174.600 -0.061 0.000 1.168 170 S CA -0.595 57.597 58.200 -0.014 0.000 0.817 170 S CB 0.969 64.173 63.200 0.008 0.000 1.146 170 S HN 0.595 nan 8.310 nan 0.000 0.475 171 G N 0.237 108.993 108.800 -0.073 0.000 2.651 171 G HA2 0.502 4.462 3.960 -0.000 0.000 0.260 171 G HA3 0.502 4.462 3.960 -0.000 0.000 0.260 171 G C -1.969 172.810 174.900 -0.202 0.000 1.216 171 G CA -1.376 43.644 45.100 -0.134 0.000 0.913 171 G HN 0.583 nan 8.290 nan 0.000 0.535 172 P HA 0.045 nan 4.420 nan 0.000 0.235 172 P C 0.124 177.148 177.300 -0.460 0.000 1.177 172 P CA 0.000 62.759 63.100 -0.569 0.000 0.785 172 P CB 0.321 31.165 31.700 -1.427 0.000 0.885 173 Q N -1.388 118.199 119.800 -0.355 0.000 2.453 173 Q HA -0.173 4.167 4.340 -0.000 0.000 0.330 173 Q C -0.522 175.456 176.000 -0.037 0.000 1.417 173 Q CA 0.695 56.425 55.803 -0.123 0.000 0.902 173 Q CB -2.488 26.248 28.738 -0.004 0.000 1.154 173 Q HN 0.272 nan 8.270 nan 0.000 0.395 174 F N 0.189 120.194 119.950 0.091 0.000 2.490 174 F HA 0.326 4.853 4.527 -0.000 0.000 0.336 174 F C 1.455 177.293 175.800 0.064 0.000 1.178 174 F CA -0.689 57.360 58.000 0.081 0.000 1.301 174 F CB 0.365 39.404 39.000 0.065 0.000 1.175 174 F HN 0.279 nan 8.300 nan 0.000 0.593 175 I N 0.334 121.069 120.570 0.275 0.000 2.607 175 I HA 0.437 4.607 4.170 -0.000 0.000 0.305 175 I C -0.512 175.662 176.117 0.095 0.000 0.995 175 I CA -0.022 61.368 61.300 0.149 0.000 1.148 175 I CB 1.399 39.466 38.000 0.111 0.000 1.323 175 I HN 0.537 nan 8.210 nan 0.000 0.461 176 T N 4.044 118.635 114.554 0.063 0.000 2.908 176 T HA 0.335 4.684 4.350 -0.000 0.000 0.290 176 T C -0.405 174.297 174.700 0.003 0.000 1.034 176 T CA -0.548 61.570 62.100 0.030 0.000 1.010 176 T CB 1.158 70.049 68.868 0.038 0.000 1.068 176 T HN 0.747 nan 8.240 nan 0.000 0.481 177 N N 0.946 119.636 118.700 -0.017 0.000 2.705 177 N HA -0.163 4.577 4.740 -0.000 0.000 0.255 177 N C -0.119 175.354 175.510 -0.063 0.000 1.008 177 N CA 0.807 53.836 53.050 -0.035 0.000 0.742 177 N CB -0.912 37.564 38.487 -0.019 0.000 0.906 177 N HN 0.725 nan 8.380 nan 0.000 0.541 178 S N -1.662 113.984 115.700 -0.090 0.000 2.739 178 S HA 0.735 5.205 4.470 -0.000 0.000 0.306 178 S C -0.276 174.170 174.600 -0.257 0.000 1.115 178 S CA -0.864 57.237 58.200 -0.165 0.000 0.985 178 S CB 2.848 65.973 63.200 -0.125 0.000 1.133 178 S HN 0.143 nan 8.310 nan 0.000 0.541 179 E N -0.133 119.775 120.200 -0.486 0.000 2.227 179 E HA 0.511 4.860 4.350 -0.000 0.000 0.268 179 E C -1.355 174.938 176.600 -0.511 0.000 0.907 179 E CA -0.460 55.593 56.400 -0.578 0.000 0.786 179 E CB 1.687 30.814 29.700 -0.954 0.000 1.191 179 E HN 0.699 nan 8.360 nan 0.000 0.411 180 E N 1.234 121.285 120.200 -0.248 0.000 2.222 180 E HA 0.587 4.937 4.350 -0.000 0.000 0.267 180 E C -1.264 175.318 176.600 -0.030 0.000 0.884 180 E CA -0.983 55.352 56.400 -0.108 0.000 0.764 180 E CB 2.374 32.016 29.700 -0.096 0.000 1.169 180 E HN 0.114 nan 8.360 nan 0.000 0.413 181 V N 3.099 123.025 119.914 0.019 0.000 2.524 181 V HA 0.337 4.456 4.120 -0.000 0.000 0.297 181 V C -0.481 175.604 176.094 -0.015 0.000 1.035 181 V CA -0.775 61.528 62.300 0.005 0.000 0.867 181 V CB 1.668 33.525 31.823 0.056 0.000 1.004 181 V HN 0.576 nan 8.190 nan 0.000 0.426 182 R N 4.634 125.123 120.500 -0.018 0.000 2.297 182 R HA 0.684 5.024 4.340 -0.000 0.000 0.308 182 R C -0.688 175.625 176.300 0.023 0.000 1.029 182 R CA -0.442 55.652 56.100 -0.010 0.000 0.929 182 R CB 1.234 31.526 30.300 -0.013 0.000 1.046 182 R HN 0.558 nan 8.270 nan 0.000 0.461 183 L N 2.225 123.477 121.223 0.048 0.000 2.397 183 L HA 0.522 4.861 4.340 -0.000 0.000 0.266 183 L C 0.799 177.717 176.870 0.079 0.000 1.040 183 L CA -1.172 53.722 54.840 0.091 0.000 0.800 183 L CB 0.626 42.780 42.059 0.159 0.000 1.324 183 L HN 0.445 nan 8.230 nan 0.000 0.469 184 R N -0.081 120.473 120.500 0.090 0.000 2.738 184 R HA 0.189 4.529 4.340 -0.000 0.000 0.268 184 R C 0.026 176.376 176.300 0.084 0.000 1.062 184 R CA -0.202 55.942 56.100 0.073 0.000 1.158 184 R CB 0.580 30.922 30.300 0.070 0.000 1.046 184 R HN 0.759 nan 8.270 nan 0.000 0.493 185 S N 0.892 116.624 115.700 0.053 0.000 2.745 185 S HA 0.718 5.188 4.470 -0.000 0.000 0.292 185 S C -0.555 174.087 174.600 0.070 0.000 1.133 185 S CA -0.854 57.354 58.200 0.013 0.000 0.998 185 S CB 1.076 64.255 63.200 -0.035 0.000 1.087 185 S HN 0.532 nan 8.310 nan 0.000 0.551 186 F N -1.874 118.016 119.950 -0.100 0.000 2.631 186 F HA 0.826 5.353 4.527 -0.000 0.000 0.308 186 F C -0.816 174.934 175.800 -0.084 0.000 1.097 186 F CA -0.613 57.314 58.000 -0.123 0.000 0.952 186 F CB 1.537 40.402 39.000 -0.225 0.000 1.307 186 F HN 0.771 nan 8.300 nan 0.000 0.450 187 T N 0.152 114.790 114.554 0.140 0.000 2.923 187 T HA 0.465 4.815 4.350 -0.000 0.000 0.311 187 T C -0.030 174.764 174.700 0.156 0.000 1.183 187 T CA 0.120 62.252 62.100 0.053 0.000 1.020 187 T CB 1.555 70.419 68.868 -0.007 0.000 1.165 187 T HN 1.158 nan 8.240 nan 0.000 0.482 188 T N -0.288 114.354 114.554 0.147 0.000 3.176 188 T HA 0.230 4.580 4.350 -0.000 0.000 0.263 188 T C 1.243 175.987 174.700 0.073 0.000 1.021 188 T CA 0.910 63.094 62.100 0.140 0.000 0.905 188 T CB -0.737 68.249 68.868 0.195 0.000 1.057 188 T HN 1.576 nan 8.240 nan 0.000 0.558 189 T N -0.792 113.788 114.554 0.042 0.000 6.974 189 T HA -0.242 4.108 4.350 -0.000 0.000 0.287 189 T C 0.745 175.429 174.700 -0.027 0.000 2.146 189 T CA 1.394 63.498 62.100 0.007 0.000 3.451 189 T CB -2.531 66.343 68.868 0.010 0.000 1.630 189 T HN 0.602 nan 8.240 nan 0.000 1.173 190 I N -0.953 119.592 120.570 -0.042 0.000 4.046 190 I HA 0.298 4.468 4.170 -0.000 0.000 0.285 190 I C 0.491 176.431 176.117 -0.296 0.000 1.183 190 I CA -0.322 60.873 61.300 -0.176 0.000 1.337 190 I CB 0.631 38.513 38.000 -0.195 0.000 1.478 190 I HN 0.293 nan 8.210 nan 0.000 0.452 191 H N 1.368 120.457 119.070 0.031 0.000 2.609 191 H HA 0.385 4.941 4.556 -0.000 0.000 0.344 191 H C -0.733 174.553 175.328 -0.069 0.000 1.040 191 H CA -0.537 55.518 56.048 0.013 0.000 1.216 191 H CB 1.934 31.736 29.762 0.068 0.000 1.529 191 H HN -0.120 nan 8.280 nan 0.000 0.519 192 K N 2.973 123.378 120.400 0.008 0.000 2.182 192 K HA 0.589 4.909 4.320 -0.000 0.000 0.262 192 K C -1.330 175.117 176.600 -0.256 0.000 0.957 192 K CA -0.739 55.455 56.287 -0.156 0.000 0.842 192 K CB 1.221 33.669 32.500 -0.088 0.000 1.099 192 K HN 0.348 nan 8.250 nan 0.000 0.438 193 V N 4.642 124.198 119.914 -0.597 0.000 2.443 193 V HA 0.284 4.404 4.120 -0.000 0.000 0.293 193 V C -0.676 175.231 176.094 -0.312 0.000 1.021 193 V CA -1.040 60.947 62.300 -0.521 0.000 0.848 193 V CB 1.615 32.813 31.823 -1.042 0.000 0.998 193 V HN 0.825 nan 8.190 nan 0.000 0.424 194 N N 2.355 121.034 118.700 -0.036 0.000 2.456 194 N HA 0.598 5.338 4.740 -0.000 0.000 0.296 194 N C -0.733 174.865 175.510 0.147 0.000 1.102 194 N CA -0.319 52.749 53.050 0.029 0.000 0.924 194 N CB 2.161 40.659 38.487 0.017 0.000 1.186 194 N HN 0.586 nan 8.380 nan 0.000 0.492 195 S N 1.262 117.032 115.700 0.117 0.000 2.521 195 S HA 0.711 5.181 4.470 -0.000 0.000 0.295 195 S C -0.475 174.087 174.600 -0.063 0.000 1.098 195 S CA -0.727 57.498 58.200 0.040 0.000 0.999 195 S CB 1.496 64.891 63.200 0.325 0.000 1.034 195 S HN 0.645 nan 8.310 nan 0.000 0.483 196 M N 0.923 120.387 119.600 -0.226 0.000 2.603 196 M HA 0.805 5.285 4.480 -0.000 0.000 0.275 196 M C -2.247 173.871 176.300 -0.303 0.000 1.226 196 M CA -0.769 54.426 55.300 -0.175 0.000 0.870 196 M CB 1.128 33.662 32.600 -0.111 0.000 1.716 196 M HN 0.209 nan 8.290 nan 0.000 0.482 197 V N 1.550 121.255 119.914 -0.349 0.000 2.531 197 V HA 0.969 5.089 4.120 -0.000 0.000 0.301 197 V C -0.449 175.531 176.094 -0.191 0.000 1.034 197 V CA -0.596 61.358 62.300 -0.577 0.000 0.865 197 V CB 1.296 32.469 31.823 -1.083 0.000 0.995 197 V HN 1.166 nan 8.190 nan 0.000 0.424 198 A N 5.146 127.879 122.820 -0.145 0.000 2.288 198 A HA 0.946 5.266 4.320 -0.000 0.000 0.320 198 A C -0.920 176.685 177.584 0.035 0.000 1.217 198 A CA -0.450 51.552 52.037 -0.059 0.000 0.840 198 A CB 0.723 19.695 19.000 -0.045 0.000 1.179 198 A HN 1.184 nan 8.150 nan 0.000 0.504 199 Y N -0.068 120.199 120.300 -0.056 0.000 2.677 199 Y HA 0.758 5.307 4.550 -0.000 0.000 0.334 199 Y C -0.657 175.253 175.900 0.017 0.000 1.154 199 Y CA -1.404 56.690 58.100 -0.009 0.000 1.070 199 Y CB 1.363 39.822 38.460 -0.001 0.000 1.294 199 Y HN 0.427 nan 8.280 nan 0.000 0.475 200 K N 2.362 122.846 120.400 0.141 0.000 2.307 200 K HA 0.468 4.788 4.320 -0.000 0.000 0.263 200 K C -1.323 175.365 176.600 0.145 0.000 0.973 200 K CA -0.658 55.661 56.287 0.052 0.000 0.846 200 K CB 2.629 35.165 32.500 0.060 0.000 1.100 200 K HN 0.784 nan 8.250 nan 0.000 0.438 201 I N 3.961 124.574 120.570 0.072 0.000 2.428 201 I HA 0.203 4.373 4.170 -0.000 0.000 0.289 201 I C -2.094 174.066 176.117 0.072 0.000 1.019 201 I CA -2.243 59.129 61.300 0.120 0.000 1.351 201 I CB 1.227 39.281 38.000 0.089 0.000 1.412 201 I HN 0.382 nan 8.210 nan 0.000 0.513 202 P HA 0.102 nan 4.420 nan 0.000 0.269 202 P C -0.131 177.192 177.300 0.038 0.000 1.263 202 P CA -0.201 62.930 63.100 0.052 0.000 0.813 202 P CB 0.350 32.081 31.700 0.053 0.000 0.868 203 V N 0.000 119.930 119.914 0.027 0.000 2.409 203 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 203 V CA 0.000 62.311 62.300 0.018 0.000 1.235 203 V CB 0.000 31.830 31.823 0.012 0.000 1.184 203 V HN 0.000 nan 8.190 nan 0.000 0.556